[gmx-users] protein fragmented issue for minimization
jalemkul at vt.edu
Wed Dec 13 20:40:49 CET 2017
On 12/13/17 1:27 PM, MD wrote:
> How about letting gromacs think that it is one protein with two chains?
You can do that, but whether or not it makes sense is up to you. I'd say
that in general, lazily choosing to not model in a missing segment is
going to cause people to not believe your work. You'll get a lot of
artificiality at the fake termini.
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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